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	hartrees
Energy at 0K	-117.189135
Energy at 298.15K
HF Energy	-117.189135
Nuclear repulsion energy	70.048490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3145	3125	25.00	59.70	0.61	0.76
2	A'	3069	3049	3.63	124.49	0.11	0.20
3	A'	3061	3041	33.38	16.23	0.56	0.72
4	A'	3032	3012	7.09	83.53	0.66	0.80
5	A'	2956	2936	22.93	135.29	0.04	0.09
6	A'	1664	1654	7.14	7.08	0.09	0.17
7	A'	1525	1516	11.89	19.89	0.72	0.83
8	A'	1465	1455	0.32	23.17	0.55	0.71
9	A'	1424	1415	3.84	18.09	0.56	0.71
10	A'	1335	1327	0.13	17.95	0.51	0.68
11	A'	1186	1179	1.17	4.83	0.72	0.84
12	A'	966	960	4.89	0.33	0.63	0.77
13	A'	885	879	2.19	3.42	0.20	0.33
14	A'	426	424	0.90	1.34	0.40	0.57
15	A"	2992	2973	25.40	93.59	0.75	0.86
16	A"	1515	1505	7.54	21.21	0.75	0.86
17	A"	1075	1068	0.44	0.49	0.75	0.86
18	A"	1010	1004	13.28	0.39	0.75	0.86
19	A"	916	910	46.17	0.35	0.75	0.86
20	A"	576	572	13.51	15.15	0.75	0.86
21	A"	200	199	0.64	2.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.147	-0.515	0.000
C2	0.000	0.483	0.000
C3	1.301	0.155	0.000
H4	1.629	-0.889	0.000
H5	2.088	0.913	0.000
H6	-0.291	1.541	0.000
H7	-0.771	-1.551	0.000
H8	-1.789	-0.376	0.889
H9	-1.789	-0.376	-0.889

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5206	2.5384	2.8011	3.5364	2.2269	1.1020	1.1057	1.1057
C2	1.5206		1.3419	2.1296	2.1319	1.0968	2.1748	2.1751	2.1751
C3	2.5384	1.3419		1.0941	1.0926	2.1105	2.6836	3.2596	3.2596
H4	2.8011	2.1296	1.0941		1.8594	3.0963	2.4891	3.5691	3.5691
H5	3.5364	2.1319	1.0926	1.8594		2.4602	3.7738	4.1818	4.1818
H6	2.2269	1.0968	2.1105	3.0963	2.4602		3.1282	2.5904	2.5904
H7	1.1020	2.1748	2.6836	2.4891	3.7738	3.1282		1.7912	1.7912
H8	1.1057	2.1751	3.2596	3.5691	4.1818	2.5904	1.7912		1.7786
H9	1.1057	2.1751	3.2596	3.5691	4.1818	2.5904	1.7912	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.828	C1	C2	H6	115.649
C2	C1	H7	111.039	C2	C1	H8	110.835
C2	C1	H9	110.835	C2	C3	H4	121.576
C2	C3	H5	121.923	C3	C2	H6	119.523
H4	C3	H5	116.501	H7	C1	H8	108.459
H7	C1	H9	108.459	H8	C1	H9	107.081

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: BLYP/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.566
2	C	-0.138
3	C	-0.346
4	H	0.161
5	H	0.165
6	H	0.163
7	H	0.184
8	H	0.189
9	H	0.189

	x	y	z	Total
	-0.349	-0.035	0.000	0.351
CHELPG
AIM
ESP

	x	y	z
x	6.415	-0.020	0.000
y	-0.020	4.365	0.000
z	0.000	0.000	2.473

<r²>	55.894
(<r²>)^1/2	7.476

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)